1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine

• ChemBase编号: 402114
• 分子式: C21H21FN4O2
• 平均质量: 380.4154432
• 单一同位素质量: 380.16485415
• SMILES: c1(n[nH]c(c1)COc1cc(F)ccc1)C(=O)N1CC(NCC1)c1ccccc1
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1CCNC(C1)c1ccccc1
• InChI: InChI=1S/C21H21FN4O2/c22-16-7-4-8-18(11-16)28-14-17-12-19(25-24-17)21(27)26-10-9-23-20(13-26)15-5-2-1-3-6-15/h1-8,11-12,20,23H,9-10,13-14H2,(H,24,25)
• InChIKey: UMDWDLUCKMPYGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine
• IUPAC传统名: 1-[5-(3-fluorophenoxymethyl)-1H-pyrazole-3-carbonyl]-3-phenylpiperazine
• 别名: 1-({5-[(3-fluorophenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-3-phenylpiperazine

理论计算性质

JChem

• Acid pKa: 10.081364
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1328902
• LogD (pH = 7.4): 2.621881
• Log P: 2.8390894
• 摩尔折射率: 104.4531 cm^3
• 极化性: 39.51163 Å^3
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.05
• LOG S: -2.87
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 5